Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Comparisons > Vibrations > Vibrations |
Calculated |   | Experimental | |||||||
---|---|---|---|---|---|---|---|---|---|
Mode Number | Symmetry | Frequency | Scaled Frequency |
Harm. diff |
Fund. diff |
Symmetry | Harmonic Frequency |
Fundamental Frequency |
Comment |
1 | A' | 3208 | 3046 | 63 | A' | 2983 | |||
2 | A' | 3184 | 3023 | 40 | A' | 2983 | |||
3 | A' | 3109 | 2952 | 42 | A' | 2910 | |||
4 | A' | 3096 | 2940 | 30 | A' | 2910 | |||
5 | A' | 3084 | 2928 | 44 | A' | 2884 | |||
6 | A' | 1783 | 1692 | -24 | A' | 1716 | |||
7 | A' | 1527 | 1449 | -11 | A' | 1460 | |||
8 | A' | 1491 | 1415 | -7 | A' | 1422 | |||
9 | A' | 1473 | 1399 | -14 | A' | 1413 | |||
10 | A' | 1430 | 1357 | -16 | A' | 1373 | |||
11 | A' | 1408 | 1337 | -9 | A' | 1346 | |||
12 | A' | 1383 | 1313 | 50 | A' | 1263 | |||
13 | A' | 1212 | 1150 | -32 | A' | 1182 | |||
14 | A' | 1128 | 1071 | -18 | A' | 1089 | |||
15 | A' | 1026 | 974 | -23 | A' | 997 | |||
16 | A' | 958 | 910 | -29 | A' | 939 | |||
17 | A' | 787 | 747 | -13 | A' | 760 | |||
18 | A' | 597 | 567 | -23 | A' | 590 | |||
19 | A' | 406 | 386 | -27 | A' | 413 | |||
20 | A' | 253 | 240 | -20 | A' | 260 | |||
21 | A" | 3186 | 3025 | 42 | A" | 2983 | |||
22 | A" | 3164 | 3004 | 21 | A" | 2983 | |||
23 | A" | 3111 | 2954 | 13 | A" | 2941 | |||
24 | A" | 1522 | 1445 | -15 | A" | 1460 | |||
25 | A" | 1505 | 1429 | 16 | A" | 1413 | |||
26 | A" | 1300 | 1235 | -28 | A" | 1263 | |||
27 | A" | 1140 | 1082 | -26 | A" | 1108 | |||
28 | A" | 960 | 911 | -41 | A" | 952 | |||
29 | A" | 761 | 722 | -46 | A" | 768 | |||
30 | A" | 483 | 458 | -2 | A" | 460 | |||
31 | A" | 230 | 219 | 18 | A" | 201 | |||
32 | A" | 113 | 107 | 1 | A" | 106 | |||
33 | A" | 17 | 16 | -71 | A" | 87 |
See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.